3-(4-piperidin-1-ylanilino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione

C21H22N4O2 — CID 162664665

IUPAC3-(4-piperidin-1-ylanilino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione
SMILESO=c1c(NCc2ccccn2)c(Nc2ccc(N3CCCCC3)cc2)c1=O
InChIInChI=1S/C21H22N4O2/c26-20-18(23-14-16-6-2-3-11-22-16)19(21(20)27)24-15-7-9-17(10-8-15)25-12-4-1-5-13-25/h2-3,6-11,23-24H,1,4-5,12-14H2
InChIKeyILHKXQTUDIVLNT-UHFFFAOYSA-N
MW362.43 g/mol
LogP3.02
Rot. Bonds6

About 3-(4-piperidin-1-ylanilino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione

3-(4-piperidin-1-ylanilino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione (PubChem CID 162664665) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is 3-(4-piperidin-1-ylanilino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(4-piperidin-1-ylanilino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione
PubChem CID162664665
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Name3-(4-piperidin-1-ylanilino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione
SMILESO=c1c(NCc2ccccn2)c(Nc2ccc(N3CCCCC3)cc2)c1=O
InChIInChI=1S/C21H22N4O2/c26-20-18(23-14-16-6-2-3-11-22-16)19(21(20)27)24-15-7-9-17(10-8-15)25-12-4-1-5-13-25/h2-3,6-11,23-24H,1,4-5,12-14H2
InChIKeyILHKXQTUDIVLNT-UHFFFAOYSA-N
XLogP3.02
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 3-(4-piperidin-1-ylanilino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(4-piperidin-1-ylanilino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(4-piperidin-1-ylanilino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione (CID 162664665) is 3-(4-piperidin-1-ylanilino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(4-piperidin-1-ylanilino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(4-piperidin-1-ylanilino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione is O=c1c(NCc2ccccn2)c(Nc2ccc(N3CCCCC3)cc2)c1=O.
What is the InChIKey of 3-(4-piperidin-1-ylanilino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione?
The InChIKey is ILHKXQTUDIVLNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2/c26-20-18(23-14-16-6-2-3-11-22-16)19(21(20)27)24-15-7-9-17(10-8-15)25-12-4-1-5-13-25/h2-3,6-11,23-24H,1,4-5,12-14H2.
What are the key properties of 3-(4-piperidin-1-ylanilino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione?
3-(4-piperidin-1-ylanilino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 362.43 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-piperidin-1-ylanilino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 162664665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).